5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one

C9H13IN2OS — CID 107754058

IUPAC5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)CCSc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H13IN2OS/c1-6(2)3-4-14-9-7(10)8(13)11-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyGFCXSISQHVAKTL-UHFFFAOYSA-N
MW324.19 g/mol
LogP2.51
Rot. Bonds4

About 5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one

5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 107754058) has the molecular formula C9H13IN2OS and a molecular weight of 324.19 g/mol. Its IUPAC name is 5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
PubChem CID107754058
Molecular FormulaC9H13IN2OS
Molecular Weight324.19 g/mol
Exact Mass323.98
IUPAC Name5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one
SMILESCC(C)CCSc1nc[nH]c(=O)c1I
InChIInChI=1S/C9H13IN2OS/c1-6(2)3-4-14-9-7(10)8(13)11-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13)
InChIKeyGFCXSISQHVAKTL-UHFFFAOYSA-N
XLogP2.51
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one (CID 107754058) is 5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one is CC(C)CCSc1nc[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is GFCXSISQHVAKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2OS/c1-6(2)3-4-14-9-7(10)8(13)11-5-12-9/h5-6H,3-4H2,1-2H3,(H,11,12,13).
What are the key properties of 5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one?
5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 324.19 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(3-methylbutylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 107754058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).